6-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-N2-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 407030
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: c1(nc(nc(n1)CN1C[C@H]([C@@H](C1)N(C)C)CCC)N)Nc1cc(ccc1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1nc(N)nc(n1)Nc1cccc(c1)C
• InChI: InChI=1S/C20H31N7/c1-5-7-15-11-27(12-17(15)26(3)4)13-18-23-19(21)25-20(24-18)22-16-9-6-8-14(2)10-16/h6,8-10,15,17H,5,7,11-13H2,1-4H3,(H3,21,22,23,24,25)/t15-,17-/m1/s1
• InChIKey: HXLUQYXIENRKQJ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-N2-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-N2-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
• 别名: 6-{[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]methyl}-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.808544
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.21025345
• LogD (pH = 7.4): 1.4648409
• Log P: 3.7548776
• 摩尔折射率: 112.8989 cm^3
• 极化性: 42.023136 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.69
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 7